N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-ethyl-3-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 470011
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(CC2Oc3c(OC2)cccc3)C(C)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N(C(C)C)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H25N3O3/c1-5-21-11-16(14(4)20-21)19(23)22(13(2)3)10-15-12-24-17-8-6-7-9-18(17)25-15/h6-9,11,13,15H,5,10,12H2,1-4H3
• InChIKey: SAGMASSKIBUEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-ethyl-3-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-ethyl-N-isopropyl-3-methylpyrazole-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-ethyl-N-isopropyl-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3351455
• LogD (pH = 7.4): 2.3352783
• Log P: 2.33528
• 摩尔折射率: 107.0573 cm^3
• 极化性: 36.61942 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.29
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5